REMARK Name = BDB005729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.797 -1.148 0.386 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.134 -0.472 -0.382 0.00 0.00 -0.310 N ATOM 3 C LIG 1 1.395 -0.838 0.059 0.00 0.00 +0.096 A ATOM 4 C LIG 1 1.132 -1.617 1.182 0.00 0.00 +0.095 A ATOM 5 C LIG 1 2.173 -2.125 1.960 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.450 -1.802 1.540 0.00 0.00 +0.112 A ATOM 7 N LIG 1 3.716 -1.054 0.443 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 2.710 -0.568 -0.331 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -0.210 -1.781 1.375 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -3.620 -2.521 1.622 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.999 -1.130 1.358 0.00 0.00 +0.139 C ATOM 12 N LIG 1 -2.138 -1.062 0.152 0.00 0.00 -0.296 N ATOM 13 C LIG 1 -2.652 -1.809 -1.017 0.00 0.00 +0.073 C ATOM 14 C LIG 1 -3.881 -1.101 -1.594 0.00 0.00 +0.028 C ATOM 15 C LIG 1 -2.930 -3.288 -0.691 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -2.952 -3.619 0.801 0.00 0.00 +0.035 C BRANCH 10 18 ATOM 17 C LIG 1 -5.852 -2.010 2.298 0.00 0.00 +0.194 C ATOM 18 O LIG 1 -5.019 -2.540 1.274 0.00 0.00 -0.378 OA ENDBRANCH 10 18 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 4.645 -2.267 2.285 0.00 0.00 +0.201 A ATOM 20 N LIG 1 4.556 -3.198 3.251 0.00 0.00 -0.270 N ATOM 21 H LIG 1 3.768 -3.722 3.585 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 5.802 -3.407 3.703 0.00 0.00 +0.440 A ATOM 23 O LIG 1 6.113 -4.205 4.572 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 6.659 -2.582 3.026 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 5.856 -1.852 2.095 0.00 0.00 -0.053 NA ENDBRANCH 6 19 BRANCH 8 26 ATOM 26 C LIG 1 3.120 0.175 -1.509 0.00 0.00 +0.022 A ATOM 27 C LIG 1 2.944 -0.329 -2.804 0.00 0.00 +0.033 A ATOM 28 C LIG 1 3.352 0.422 -3.902 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 3.119 -0.170 -5.496 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 3.934 1.659 -3.680 0.00 0.00 +0.130 A ATOM 31 N LIG 1 4.139 2.179 -2.447 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 3.750 1.415 -1.396 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 2 33 ATOM 33 C LIG 1 -0.178 0.549 -1.370 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 0.063 1.985 -0.870 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -0.951 2.397 0.215 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -1.276 3.894 0.222 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -0.104 4.784 -0.202 0.00 0.00 -0.014 C ATOM 38 C LIG 1 1.003 4.795 0.857 0.00 0.00 +0.007 C ATOM 39 C LIG 1 0.439 4.385 -1.587 0.00 0.00 +0.003 C ATOM 40 C LIG 1 0.041 2.976 -2.037 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6